3-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline

C23H17F3N2O2S — CID 46202578

IUPAC3-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline
SMILESCc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C23H17F3N2O2S/c1-14-21(28-20-5-3-4-19(22(20)27-14)23(24,25)26)17-8-6-15(7-9-17)16-10-12-18(13-11-16)31(2,29)30/h3-13H,1-2H3
InChIKeyOCOLFJMGVUFGBJ-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.69
Rot. Bonds3

About 3-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline

3-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline (PubChem CID 46202578) has the molecular formula C23H17F3N2O2S and a molecular weight of 442.46 g/mol. Its IUPAC name is 3-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name3-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline
PubChem CID46202578
Molecular FormulaC23H17F3N2O2S
Molecular Weight442.46 g/mol
Exact Mass442.10
IUPAC Name3-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline
SMILESCc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C23H17F3N2O2S/c1-14-21(28-20-5-3-4-19(22(20)27-14)23(24,25)26)17-8-6-15(7-9-17)16-10-12-18(13-11-16)31(2,29)30/h3-13H,1-2H3
InChIKeyOCOLFJMGVUFGBJ-UHFFFAOYSA-N
XLogP5.69
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline?
The IUPAC name of 3-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline (CID 46202578) is 3-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 3-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline?
The canonical SMILES for 3-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline is Cc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 3-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline?
The InChIKey is OCOLFJMGVUFGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2S/c1-14-21(28-20-5-3-4-19(22(20)27-14)23(24,25)26)17-8-6-15(7-9-17)16-10-12-18(13-11-16)31(2,29)30/h3-13H,1-2H3.
What are the key properties of 3-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline?
3-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline has a molecular weight of 442.46 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 46202578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).